4-methyl-1-phenylpent-4-ene-1,3-dione

C12H12O2 — CID 15683513

IUPAC4-methyl-1-phenylpent-4-ene-1,3-dione
SMILESC=C(C)C(=O)CC(=O)c1ccccc1
InChIInChI=1S/C12H12O2/c1-9(2)11(13)8-12(14)10-6-4-3-5-7-10/h3-7H,1,8H2,2H3
InChIKeyCAKVQONFSGLJGN-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.40
Rot. Bonds4

About 4-methyl-1-phenylpent-4-ene-1,3-dione

4-methyl-1-phenylpent-4-ene-1,3-dione (PubChem CID 15683513) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 4-methyl-1-phenylpent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-methyl-1-phenylpent-4-ene-1,3-dione
PubChem CID15683513
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name4-methyl-1-phenylpent-4-ene-1,3-dione
SMILESC=C(C)C(=O)CC(=O)c1ccccc1
InChIInChI=1S/C12H12O2/c1-9(2)11(13)8-12(14)10-6-4-3-5-7-10/h3-7H,1,8H2,2H3
InChIKeyCAKVQONFSGLJGN-UHFFFAOYSA-N
XLogP2.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)
CID 175883253
erbium;1-phenylbutane-1,3-dione
CID 175058632
cobalt(2+);bis(2,4-dioxo-4-phenylbutanoate)
CID 175080767
chromium(3+);2,4-dioxo-4-phenylbutanoate
CID 172832057
(Z)-3-methyl-1-phenylpent-3-en-1-one
CID 101075943
ethane;methane;3-methylbut-3-en-2-one;1-phenylpropan-1-one
CID 161480894
silver 3-oxo-3-phenylpropanoate
CID 86633512
chromium(2+);tris(3-oxo-3-phenylpropanoate)
CID 20833080
dimethyl-(4-oxo-4-phenylbutan-2-ylidene)azanium
CID 134924771

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-phenylpent-4-ene-1,3-dione?
The IUPAC name of 4-methyl-1-phenylpent-4-ene-1,3-dione (CID 15683513) is 4-methyl-1-phenylpent-4-ene-1,3-dione.
What is the SMILES notation for 4-methyl-1-phenylpent-4-ene-1,3-dione?
The canonical SMILES for 4-methyl-1-phenylpent-4-ene-1,3-dione is C=C(C)C(=O)CC(=O)c1ccccc1.
What is the InChIKey of 4-methyl-1-phenylpent-4-ene-1,3-dione?
The InChIKey is CAKVQONFSGLJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-9(2)11(13)8-12(14)10-6-4-3-5-7-10/h3-7H,1,8H2,2H3.
What are the key properties of 4-methyl-1-phenylpent-4-ene-1,3-dione?
4-methyl-1-phenylpent-4-ene-1,3-dione has a molecular weight of 188.23 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-phenylpent-4-ene-1,3-dione is sourced from PubChem (CID 15683513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).